4-[2-[7-chloro-3-[(phenylhydrazinylidene)methyl]-1H-pyrrolo[3,2-c]quinolin-2-yl]ethylamino]benzonitrile

C27H21ClN6 — CID 152769784

About 4-[2-[7-chloro-3-[(phenylhydrazinylidene)methyl]-1H-pyrrolo[3,2-c]quinolin-2-yl]ethylamino]benzonitrile

4-[2-[7-chloro-3-[(phenylhydrazinylidene)methyl]-1H-pyrrolo[3,2-c]quinolin-2-yl]ethylamino]benzonitrile (PubChem CID 152769784) has the molecular formula C27H21ClN6 and a molecular weight of 464.96 g/mol. Its IUPAC name is 4-[2-[7-chloro-3-[(phenylhydrazinylidene)methyl]-1H-pyrrolo[3,2-c]quinolin-2-yl]ethylamino]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[7-chloro-3-[(phenylhydrazinylidene)methyl]-1H-pyrrolo[3,2-c]quinolin-2-yl]ethylamino]benzonitrile
• PubChem CID: 152769784
• Molecular Formula: C27H21ClN6
• Molecular Weight: 464.96 g/mol
• Exact Mass: 464.15
• IUPAC Name: 4-[2-[7-chloro-3-[(phenylhydrazinylidene)methyl]-1H-pyrrolo[3,2-c]quinolin-2-yl]ethylamino]benzonitrile
• SMILES: N#Cc1ccc(NCCc2[nH]c3c(cnc4cc(Cl)ccc43)c2C=NNc2ccccc2)cc1
• InChI: InChI=1S/C27H21ClN6/c28-19-8-11-22-26(14-19)31-16-24-23(17-32-34-21-4-2-1-3-5-21)25(33-27(22)24)12-13-30-20-9-6-18(15-29)7-10-20/h1-11,14,16-17,30,33-34H,12-13H2
• InChIKey: JAXYLFYAENXUTN-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 88.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.96
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[7-chloro-3-[(phenylhydrazinylidene)methyl]-1H-pyrrolo[3,2-c]quinolin-2-yl]ethylamino]benzonitrile?

The IUPAC name of 4-[2-[7-chloro-3-[(phenylhydrazinylidene)methyl]-1H-pyrrolo[3,2-c]quinolin-2-yl]ethylamino]benzonitrile (CID 152769784) is 4-[2-[7-chloro-3-[(phenylhydrazinylidene)methyl]-1H-pyrrolo[3,2-c]quinolin-2-yl]ethylamino]benzonitrile.

What is the SMILES notation for 4-[2-[7-chloro-3-[(phenylhydrazinylidene)methyl]-1H-pyrrolo[3,2-c]quinolin-2-yl]ethylamino]benzonitrile?

The canonical SMILES for 4-[2-[7-chloro-3-[(phenylhydrazinylidene)methyl]-1H-pyrrolo[3,2-c]quinolin-2-yl]ethylamino]benzonitrile is N#Cc1ccc(NCCc2[nH]c3c(cnc4cc(Cl)ccc43)c2C=NNc2ccccc2)cc1.

What is the InChIKey of 4-[2-[7-chloro-3-[(phenylhydrazinylidene)methyl]-1H-pyrrolo[3,2-c]quinolin-2-yl]ethylamino]benzonitrile?

The InChIKey is JAXYLFYAENXUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN6/c28-19-8-11-22-26(14-19)31-16-24-23(17-32-34-21-4-2-1-3-5-21)25(33-27(22)24)12-13-30-20-9-6-18(15-29)7-10-20/h1-11,14,16-17,30,33-34H,12-13H2.

What are the key properties of 4-[2-[7-chloro-3-[(phenylhydrazinylidene)methyl]-1H-pyrrolo[3,2-c]quinolin-2-yl]ethylamino]benzonitrile?

4-[2-[7-chloro-3-[(phenylhydrazinylidene)methyl]-1H-pyrrolo[3,2-c]quinolin-2-yl]ethylamino]benzonitrile has a molecular weight of 464.96 g/mol, XLogP of 6.34, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[7-chloro-3-[(phenylhydrazinylidene)methyl]-1H-pyrrolo[3,2-c]quinolin-2-yl]ethylamino]benzonitrile is sourced from PubChem (CID 152769784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).